Basic information
- CAS
1009117-94-5- Standard SMILES
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C- InChIKey
FKRSSPOQAMALKA-WKKVWOBLSA-N- Molecular formula
- C40H50N8O6
- Average molar mass
- 738.9 g/mol
Names & identifiers
- Preferred name
- Daclatasvir RRSS Isomer
- IUPAC
- methyl N-[(2R)-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
- English name
- Daclatasvir impurity 7/Daclatasvir RRSS Isomer/dimethyl (2R,2'S)-1,1'-((2R,2'R)-2,2'-(5,5'-(biphenyl-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl)dicarbamate
- Molecular formula
- C40H50N8O6
- Molecular weight
- 738.89
Names & synonyms
Daclatasvir RRSS Isomer1009117-94-5Daclatasvir Impurity 36Daclatasvir Impurity 28Methyl ((R)-1-((R)-2-(5-(4'-(2-((S)-1-((methoxycarbonyl)-L-valyl)pyrrolidin-2-yl)-1H-imidazol-5-yl)-[1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamateCarbamic acid, N,N'-[[1,1'-biphenyl]-4,4'-diylbis[1H-imidazole-5,2-diyl-2,1-pyrrolidinediyl[1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-, C,C'-dimethyl ester, stereoisomerDaclatasvir impurity 7/Daclatasvir RRSS Isomer/dimethyl (2R,2'S)-1,1'-((2R,2'R)-2,2'-(5,5'-(biphenyl-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl)dicarbamate
Database identifiers
- CAS
1009117-94-5
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 175 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 13
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,190
Physicochemical properties
- Boiling point
- 1071.2 · 1071.2±65.0 °C(Predicted)
- Density
- 1.249 · 1.249±0.06 g/cm3(Predicted)
- pka
- 10.92 · 10.92±0.46(Predicted)
Chemistry & industry
Applications
UsesDaclatasvir RRSS Isomer is an isomer ofDaclatasvir (D101500), which is an inhibitor ofHCV protein NS5A and adrug candidate for treatinghepatitis C (HCV).
Suppliers5 total
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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